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ENAMINE-ZINC06508663

 MMsINC code: MMs01665095
Type: Neutral
Formula: C18H15N3O2S3
SMILES:   S1c2c(NC(=O)C1C)cc(cc2)C(=O)Nc1cc2sc(SC)nc2cc1
InChI:   InChI=1/C18H15N3O2S3/c1-9-16(22)20-13-7-10(3-6-14(13)25-9)17(23)19-11-4-5-12-15(8-11)26-18(21-12)24-2/h3-9H,1-2H3,(H,19,23)(H,20,22)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=83.9732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.535 g/mol  logS: -7.36266  SlogP: 4.7032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109781  Sterimol/B1: 2.81248  Sterimol/B2: 3.24746  Sterimol/B3: 4.02381
  Sterimol/B4: 4.55558  Sterimol/L: 21.7491 
 
 Surface and Volume Properties
  Accessible surface: 636.871  Positive charged surface: 322.912  Negative charged surface: 313.959  Volume: 342.875
  Hydrophobic surface: 416.691  Hydrophilic surface: 220.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.